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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2516 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Problem with numerical frequency calculation
Started By : Olanky
2 1652 Mar 16th 2:56 pm
Olanky
XC functionals in PSPW
Started By : Godzilla
0 726 Mar 16th 1:16 pm
Godzilla
Copper calculation with ECP
Started By : Godzilla
0 988 Mar 16th 12:49 pm
Godzilla
problem in calculating mulliken charge
Started By : Zhenjiang
1 1276 Mar 15th 8:36 am
Sean
ZORA fails with external point charges
Started By : Jacekj
1 998 Mar 4th 12:24 pm
Edoapra
Car-Parrinello MD calculation problem
Started By : Amir physicalchemist
0 809 Mar 4th 6:00 am
Amir physicalchemist
quickest way to generate mm charges?
Started By : Yahcen
1 1328 Mar 1st 5:14 pm
Tjerk
prepare error
Started By : Bme
1 866 Mar 1st 5:10 pm
Tjerk
md error
Started By : Lorenzodona
1 958 Mar 1st 5:08 pm
Tjerk
segmentation fault running md example
Started By : Lorenzodona
1 966 Mar 1st 5:05 pm
Tjerk
Probllems with MD module
Started By : Anastasia.phys
1 1106 Mar 1st 5:02 pm
Tjerk
module Analyze
Started By : Anastasia.phys
1 1000 Mar 1st 4:46 pm
Tjerk
Problems with frequency calculations
Started By : Rasmus
1 1176 Feb 29th 10:12 am
Sean
Segmentation Fault
Started By : Bikash
6 1577 Feb 26th 6:37 pm
Bikash
nwpw band energy problem.
Started By : Nesquik91
0 753 Feb 22nd 9:27 pm
Nesquik91
6.6 cosmo segmentation violation
Started By : Ivo
6 1424 Feb 22nd 9:12 am
Ivo
initial path with neb
Started By : Heully
0 818 Feb 20th 12:42 am
Heully
Junk.xxx files keep rewriting
Started By : Olanky
4 1541 Feb 19th 8:42 am
Olanky
Raman - no failure report without damping
Started By : Manfred
8 2333 Feb 17th 5:11 pm
Manfred
(Solved) Energy increases with task dft optimize
Started By : Dongsunyoo
2 1126 Feb 16th 5:46 pm
Dongsunyoo
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 796 Feb 15th 4:12 pm
Hodg4890
Segmentation Violation error / ARMCI DASSERT fail
Started By : Cgaul
5 2301 Feb 15th 6:40 am
Ivo
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 1169 Feb 11th 3:09 am
Stanos4
CDFT and CGMIN ???
Started By : Acapobia
0 677 Feb 10th 1:32 pm
Acapobia
Transition state search from frequency calculation
Started By : Rasmus
3 1353 Feb 9th 3:07 am
Rasmus

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